Navigation

HEAS Data Platform · Materials Science Database

Hf(VH4)2

Alexandria ALEX

Alex-ID: agm006544375 · Space group: Immm (#71)

Basic Information

Formula
Hf(VH4)2
Alex-ID
agm006544375
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
71.61
ų
Cell a
6.3925
Å
Cell b
6.3925
Å
Cell c
4.0077
Å
α angle
71.74
°
β angle
71.74
°
γ angle
27.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(VH4)2
Hf
1.00 · 9.1%
V
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.2325
eV/atom
Corrected total energy
-56.6660
eV
Raw total energy
-56.6660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
4.1278
Total magnetisation
0.4730
μB

Additional Information

Prototype ID

AB2C8_357_spg12

Decomposition

Hf4H15 VH2 H2

Computed at

2024-03-04 03:10:00.337351

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006544375).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006544375
data_agm006544375
_cell_length_a     6.39252
_cell_length_b     6.39252
_cell_length_c     4.00771
_cell_angle_alpha  71.73890
_cell_angle_beta   71.73890
_cell_angle_gamma  27.51283
_cell_volume       71.60919
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  V1 V 0.80833 0.80833 0.19132 1.00000
  V2 V 0.19167 0.19167 0.80868 1.00000
  H1 H 0.32190 0.32190 0.93090 1.00000
  H2 H 0.67831 0.67831 0.57545 1.00000
  H3 H 0.92883 0.92883 0.82887 1.00000
  H4 H 0.92817 0.92817 0.31640 1.00000
  H5 H 0.07117 0.07117 0.17113 1.00000
  H6 H 0.32169 0.32169 0.42455 1.00000
  H7 H 0.67810 0.67810 0.06910 1.00000
  H8 H 0.07183 0.07183 0.68360 1.00000
Get direct link